4-(benzotriazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine

C14H11N5S — CID 890339

IUPAC4-(benzotriazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(-n3nnc4ccccc43)c2c1C
InChIInChI=1S/C14H11N5S/c1-8-9(2)20-14-12(8)13(15-7-16-14)19-11-6-4-3-5-10(11)17-18-19/h3-7H,1-2H3
InChIKeyKVXCOGMABFRSFK-UHFFFAOYSA-N
MW281.34 g/mol
LogP3.04
Rot. Bonds1

About 4-(benzotriazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine

4-(benzotriazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine (PubChem CID 890339) has the molecular formula C14H11N5S and a molecular weight of 281.34 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
PubChem CID890339
Molecular FormulaC14H11N5S
Molecular Weight281.34 g/mol
Exact Mass281.07
IUPAC Name4-(benzotriazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(-n3nnc4ccccc43)c2c1C
InChIInChI=1S/C14H11N5S/c1-8-9(2)20-14-12(8)13(15-7-16-14)19-11-6-4-3-5-10(11)17-18-19/h3-7H,1-2H3
InChIKeyKVXCOGMABFRSFK-UHFFFAOYSA-N
XLogP3.04
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-(benzotriazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine (CID 890339) is 4-(benzotriazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(benzotriazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(benzotriazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine is Cc1sc2ncnc(-n3nnc4ccccc43)c2c1C.
What is the InChIKey of 4-(benzotriazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine?
The InChIKey is KVXCOGMABFRSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5S/c1-8-9(2)20-14-12(8)13(15-7-16-14)19-11-6-4-3-5-10(11)17-18-19/h3-7H,1-2H3.
What are the key properties of 4-(benzotriazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine?
4-(benzotriazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine has a molecular weight of 281.34 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 890339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).